[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine

C14H19FN4S2 — CID 63314318

IUPAC[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCSc1ccc(F)cc1
InChIInChI=1S/C14H19FN4S2/c1-2-7-19-13(10-16)17-18-14(19)21-9-8-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10,16H2,1H3
InChIKeyKZLSZHOHVLACOV-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.17
Rot. Bonds8

About [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314318) has the molecular formula C14H19FN4S2 and a molecular weight of 326.47 g/mol. Its IUPAC name is [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63314318
Molecular FormulaC14H19FN4S2
Molecular Weight326.47 g/mol
Exact Mass326.10
IUPAC Name[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCSc1ccc(F)cc1
InChIInChI=1S/C14H19FN4S2/c1-2-7-19-13(10-16)17-18-14(19)21-9-8-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10,16H2,1H3
InChIKeyKZLSZHOHVLACOV-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63314318) is [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCCSc1ccc(F)cc1.
What is the InChIKey of [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KZLSZHOHVLACOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S2/c1-2-7-19-13(10-16)17-18-14(19)21-9-8-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10,16H2,1H3.
What are the key properties of [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 326.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).